2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C21H21ClN4O3S — CID 2155838

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21ClN4O3S/c22-16-6-8-18(9-7-16)28-14-19-23-24-21(29-19)30-15-20(27)26-12-10-25(11-13-26)17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyAZRWYASXCVLODA-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.74
Rot. Bonds7

About 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2155838) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2155838
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21ClN4O3S/c22-16-6-8-18(9-7-16)28-14-19-23-24-21(29-19)30-15-20(27)26-12-10-25(11-13-26)17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyAZRWYASXCVLODA-UHFFFAOYSA-N
XLogP3.74
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenoxy)-N-{[5-({2-[(2-ethoxyphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}acetamide
CID 3240185
N-Cyclohexylcarbamoylmethyl-N-(4-fluoro-phenyl)-2-(5-phenoxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 647334
2-[[5-[(4-Chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 1155282
1-[({5-[(3,5-Dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}thio)acetyl]-4-phenylpiperazine
CID 2301866
2-({5-[(4-Chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 3160432
2-(4-chlorophenoxy)-N-{[5-({2-[(2-methoxyphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}acetamide
CID 3242235
2-(4-chlorophenoxy)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 3573405
2-(4-chlorophenoxy)-N-{[5-({2-[(2,4-difluorophenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}acetamide
CID 4610894
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 16318328
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 16325985
N-({5-[(2-anilino-2-oxoethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)-2-(4-chlorophenoxy)acetamide
CID 3237698
2-(4-chlorophenoxy)-N-{[5-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}acetamide
CID 4176371

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 2155838) is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is AZRWYASXCVLODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c22-16-6-8-18(9-7-16)28-14-19-23-24-21(29-19)30-15-20(27)26-12-10-25(11-13-26)17-4-2-1-3-5-17/h1-9H,10-15H2.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 444.94 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2155838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).